Header list of 1bbg.pdb file
Complete list - 16 202 Bytes
HEADER ALLERGEN 24-APR-98 1BBG
TITLE RAGWEED POLLEN ALLERGEN FROM AMBROSIA TRIFIDA V, NMR, MINIMIZED
TITLE 2 AVERAGE STRUCTURE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: POLLEN ALLERGEN 5;
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: AMBROSIA TRIFIDA;
SOURCE 3 ORGANISM_COMMON: GIANT RAGWEED;
SOURCE 4 ORGANISM_TAXID: 4214;
SOURCE 5 OTHER_DETAILS: POLLEN
KEYWDS PROTEIN ALLERGEN, SMALL HIGHLY DISULFIDE BONDED, ALLERGEN
EXPDTA SOLUTION NMR
AUTHOR G.L.WARREN,C.J.TUNER,G.A.PETSKO,A.T.BRUNGER
REVDAT 3 16-FEB-22 1BBG 1 REMARK
REVDAT 2 24-FEB-09 1BBG 1 VERSN
REVDAT 1 17-JUN-98 1BBG 0
JRNL AUTH G.L.WARREN,C.J.TURNER,G.A.PETSKO,A.T.BRUNGER
JRNL TITL A HIGHLY PRECISE SOLUTION 1H NMR STRUCTURE OF RAGWEED
JRNL TITL 2 ALLERGEN AMB. T. V
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH W.J.METZLER,K.VALENTINE,M.ROEBBER,M.S.FRIEDRICHS,D.G.MARSH,
REMARK 1 AUTH 2 L.MUELLER
REMARK 1 TITL DETERMINATION OF THE THREE-DIMENSIONAL SOLUTION STRUCTURE OF
REMARK 1 TITL 2 RAGWEED ALLERGEN AMB T V BY NUCLEAR MAGNETIC RESONANCE
REMARK 1 TITL 3 SPECTROSCOPY
REMARK 1 REF BIOCHEMISTRY V. 31 5117 1992
REMARK 1 REFN ISSN 0006-2960
REMARK 1 REFERENCE 2
REMARK 1 AUTH L.GOODFRIEND,A.M.CHOUDHURY,D.G.KLAPPER,K.M.COULTER,G.DORVAL,
REMARK 1 AUTH 2 J.DEL CARPIO,C.K.OSTERLAND
REMARK 1 TITL RA5G, A HOMOLOGUE OF RA5 IN GIANT RAGWEED POLLEN: ISOLATION,
REMARK 1 TITL 2 HLA-DR-ASSOCIATED ACTIVITY AND AMINO ACID SEQUENCE
REMARK 1 REF MOL.IMMUNOL. V. 22 899 1985
REMARK 1 REFN ISSN 0161-5890
REMARK 1 REFERENCE 3
REMARK 1 AUTH D.A.VIDUSEK,M.F.ROBERTS,L.GOODFRIEND
REMARK 1 TITL 500-MHZ 1H NMR STUDIES OF RAGWEED ALLERGEN RA5
REMARK 1 REF BIOCHEMISTRY V. 24 2747 1985
REMARK 1 REFN ISSN 0006-2960
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 0.3
REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS, GROSSE
REMARK 3 -KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ,RICE,
REMARK 3 SIMONSON,WARREN
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE
REMARK 3 MANUSCRIPT SUBMITTED TO JMB ABOVE.
REMARK 4
REMARK 4 1BBG COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000171559.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 293
REMARK 210 PH : 4.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; DQFCOSY; PCOSY; PECOSY;
REMARK 210 TOCSY; 3DNOESY-TOCSY; 3DTOCSY-
REMARK 210 NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 501.9 MHZ; 591.1 MHZ
REMARK 210 SPECTROMETER MODEL : HOME BUILT
REMARK 210 SPECTROMETER MANUFACTURER : HOME-BUILT
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : MSI FELIX FELIX, NMRCOMPASS
REMARK 210 METHOD USED : ITERATIVE SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 30
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : BONDS RMS < 0.01, ANGLE RMS <
REMARK 210 1.0, IMPROPER RMS < 1.0, 0 NOE
REMARK 210 VIOL > 0.5, 0 DIHEDRAL VIOL > 5.0
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: THIS IS A MINIMIZED AVERAGE STRUCTURE. THE STRUCTURE WAS
REMARK 210 DETERMINING USING HOMONUCLEAR 2- AND 3-D NMR SPECTROSCOPY
REMARK 215
REMARK 215 NMR STUDY
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
REMARK 215 THESE RECORDS ARE MEANINGLESS.
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 HD3 LYS A 13 SG CYS A 18 1.04
REMARK 500 O CYS A 35 HB2 CYS A 39 1.04
REMARK 500 HE3 LYS A 13 H CYS A 18 1.16
REMARK 500 HB2 SER A 31 HG13 ILE A 34 1.21
REMARK 500 HG23 ILE A 22 HD2 LYS A 24 1.21
REMARK 500 HZ1 LYS A 13 HB2 CYS A 18 1.25
REMARK 500 HG22 THR A 9 HG21 VAL A 14 1.29
REMARK 500 HG13 VAL A 27 HE1 TYR A 29 1.31
REMARK 500 HG21 ILE A 22 H LYS A 24 1.31
REMARK 500 HD2 LYS A 13 C TYR A 17 1.48
REMARK 500 O SER A 31 H ILE A 34 1.49
REMARK 500 CB TYR A 29 HG23 ILE A 34 1.52
REMARK 500 HE3 LYS A 13 N CYS A 18 1.53
REMARK 500 HD2 LYS A 13 O TYR A 17 1.53
REMARK 500 HB3 LYS A 16 O TYR A 29 1.54
REMARK 500 CG TYR A 29 HG23 ILE A 34 1.58
REMARK 500 O CYS A 35 CB CYS A 39 1.71
REMARK 500 CD LYS A 13 SG CYS A 18 1.73
REMARK 500 O LYS A 37 OG1 THR A 40 1.96
REMARK 500 O SER A 31 N ILE A 34 2.09
REMARK 500 O CYS A 35 SG CYS A 39 2.16
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 THR A 9 23.74 -155.48
REMARK 500 LYS A 16 -132.41 -109.62
REMARK 500 SER A 20 119.13 -165.72
REMARK 500 ILE A 22 10.51 -165.43
REMARK 500 CYS A 26 62.20 32.42
REMARK 500 LYS A 32 -38.20 -37.66
REMARK 500 CYS A 35 -72.98 -62.52
REMARK 500 LYS A 37 -80.74 -59.05
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 2BBG RELATED DB: PDB
DBREF 1BBG A 1 40 UNP P10414 MPAT5_AMBTR 34 73
SEQRES 1 A 40 ASP ASP GLY LEU CYS TYR GLU GLY THR ASN CYS GLY LYS
SEQRES 2 A 40 VAL GLY LYS TYR CYS CYS SER PRO ILE GLY LYS TYR CYS
SEQRES 3 A 40 VAL CYS TYR ASP SER LYS ALA ILE CYS ASN LYS ASN CYS
SEQRES 4 A 40 THR
HELIX 1 1 LYS A 32 ASN A 36 1 5
SHEET 1 A 2 TYR A 17 CYS A 19 0
SHEET 2 A 2 VAL A 27 TYR A 29 -1 N TYR A 29 O TYR A 17
SSBOND 1 CYS A 5 CYS A 35 1555 1555 2.02
SSBOND 2 CYS A 11 CYS A 26 1555 1555 2.02
SSBOND 3 CYS A 18 CYS A 28 1555 1555 2.02
SSBOND 4 CYS A 19 CYS A 39 1555 1555 2.02
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 1.000000 0.000000 0.000000 0.00000
SCALE2 0.000000 1.000000 0.000000 0.00000
SCALE3 0.000000 0.000000 1.000000 0.00000
Complete list - 16 202 Bytes